Tolman lengths and rigidity constants of multicomponent fluids: Fundamental theory and numerical examples

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Theory and simulation of shock waves: Entropyproduction and energy conversion

We have considered a shock wave as a surface of discontinuity and computed the entropy production using non-equilibrium thermodynamics for surfaces. The results from this method, which we call the "Gibbs excess method" (GEM), were compared with results from three alternative methods, all based on the entropy balance in the shock front region, but with different assumptions about local equilibrium. Non-equilibrium molecular dynamics (NEMD) simulations were used to simulate a thermal blast in a one-component gas consisting of particles interacting with the Lennard-Jones/spline potential. This provided data for the theoretical analysis. Two cases were studied, a weak shock with Mach number $M \approx 2$ and a strong shock with $M \approx 6$ and with a Prandtl number of the gas $Pr \approx 1.4$ in both cases. The four theoretical methods gave consistent results for the time-dependent surface excess entropy production for both Mach numbers. The internal energy was found to deviate only slightly from equilibrium values in the shock front. The pressure profile was found to be consistent with the Navier-Stokes equations. The entropy production in the weak and strong shocks were approximately proportional to the square of the Mach number and decayed with time at approximately the same relative rate. In both cases, some 97 \% of the total entropy production in the gas occurred in the shock wave. The GEM showed that most of the shock's kinetic energy was converted reversibly into enthalpy and entropy, and a small amount was dissipated as produced entropy. The shock waves traveled at almost constant speed and we found that the overpressure determined from NEMD simulations agreed well with the Rankine-Hugoniot conditions for steady-state shocks.Comment: 27 pages, 16 figures, Supporting material, Symbol list

Evaluation of SPUNG* and Other Equations of State for Use in Carbon Capture and Storage Modelling

AbstractIn this work, Equations of State (EoS) relevant for carbon capture and storage modelling have been evaluated for pure CO2 and CO2-mixtures with particular focus on the extended corresponding state approach, SPUNG/SRK. Our work continues the search of an EoS which is accurate, consistent and computationally fast for CO2-mixtures. These EoS have been evaluated: Soave-Redlich-Kwong (SRK), SRK with Peneloux shift, Peng-Robinson, Lee-Kesler, SPUNG/SRK and the multi-parameter approach GERG-2004. The EoS were compared to the accurate reference EoS by Span and Wagner for pure CO2. Only SPUNG/SRK and GERG-2004 predicted the density accurately near the critical point (< 1.5% Absolute Average Deviation (AAD)). For binary mixtures, Lee-Kesler and SPUNG/SRK had similar accuracy in density predictions. SRK had a sufficient accuracy for the gas phase below the critical point (<2.5%), and Peng Robinson had a decent accuracy for liquid mixtures (<3%). GERG-2004 was the most accurate EoS for all the single phase density predictions. It was also the best EoS for all the VLE predictions except for mixtures containing CO2 and O2, where it had deviations in the bubble point predictions (∼20% AAD). Even though multi-parameter EoS such as GERG-2004 are state-of-the-art for high accuracy predictions, this work shows that extended corresponding state EoS may be an excellent compromise between computational speed and accuracy. The SPUNG approach combines high accuracy with a versatile and transparent methodology. New experimental data may easily be taken into account to improve the predictive abilities in the two phase region. The approach may be improved and extended to enable applications for more difficult systems, such as polar mixtures with CO2 and H2O

A consistent reduction of the two-layer shallow-water equations to an accurate one-layer spreading model

The gravity-driven spreading of one fluid in contact with another fluid is of key importance to a range of topics. To describe these phenomena, the two-layer shallow-water equations is commonly employed. When one layer is significantly deeper than the other, it is common to approximate the system with the much simpler one-layer shallow water equations. So far, it has been assumed that this approximation is invalid near shocks, and one has applied additional front conditions for the shock speed. In this paper, we prove mathematically that an effective one-layer model can be derived from the two-layer equations that correctly captures the behaviour of shocks and contact discontinuities without any additional closure relations. The proof yields a novel formulation of an effective one-layer shallow water model. The result shows that simplification to an effective one-layer model is well justified mathematically and can be made without additional knowledge of the shock behaviour. The shock speed in the proposed model is consistent with empirical models and identical to the front conditions that have been found theoretically by e.g. von K\'arm\'an and by Benjamin. This suggests that the breakdown of the shallow-water equations in the vicinity of shocks is less severe than previously thought. We further investigate the applicability of the shallow water framework to shocks by studying shocks in one-dimensional lock-exchange/lock-release. We derive expressions for the Froude number that are in good agreement with the widely employed expression by Benjamin. We then solve the equations numerically to illustrate how quickly the proposed model converges to solutions of the full two-layer shallow-water equations. We also compare numerical results using our model with results from dam break experiments. Predictions from the one-layer model are found to be in good agreement with experiments.Comment: 23 pages, 17 figure

Cryogenic CO2 condensation and membrane separation of syngas for large-scale LH2 production.

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Thermal modeling of the respiratory turbinates in arctic and subtropical seals

Mammals possess complex structures in their nasal cavities known as respiratory turbinate bones, which help the animal to conserve body heat and water during respiratory gas exchange. We considered the function of the maxilloturbinates of two species of seals, one arctic (Erignathus barbatus), one subtropical (Monachus monachus). By means of a thermo-hydrodynamic model that describes the heat and water exchange in the turbinate region we are able to reproduce the measured values of expired air temperatures in grey seals (Halichoerus grypus), a species for which experimental data are available. At the lowest environmental temperatures, however, this is only possible in the arctic seal, and only if we allow for the possibility of ice forming on the outermost turbinate region. At the same time the model predicts that for the arctic seals, the inhaled air is brought to deep body temperature and humidity conditions in passing the maxilloturbinates. The modeling shows that heat and water conservation go together in the sense that one effect implies the other, and that the conservation is most efficient and most flexible in the typical environment of both species. By controlling the blood flow through the turbinates the arctic seal is able to vary the heat and water conservation substantially at its average habitat temperatures, but not at temperatures around −40 °C. The subtropical species has simpler maxilloturbinates, and our model predicts that it is unable to bring inhaled air to deep body conditions, even in its natural environment, without some congestion of the vascular mucosa covering the maxilloturbinates. Physiological control of both blood flow rate and mucosal congestion is expected to have profound effects on the heat exchange function of the maxilloturbinates in seals

Structural, Mechanical, Electronic and Thermodynamic Analysis of Calcium Aluminum Silicate Crystalline Phases in Stone Wool Insulation Materials: A first-principles study

Stone wool materials have gained considerable attention due to their effectiveness as thermal and acoustic insulation solutions. The comprehension of crystal structure properties is pivotal in determining the overall performance of these materials, as it enables us to optimize their composition for enhanced insulating capabilities. Crucial factors such as structural, mechanical, and thermodynamic characteristics of crystalline phases within stone wool are vital for evaluating its thermal and acoustic insulation properties. This study investigates the properties of calcium aluminum silicate crystal phases commonly present in stone wool, including anorthite, svyatoslavite, scolecite, and dehydrated scolecite using density functional theory (DFT) calculations. In comparison to previous works, this study provides a more comprehensive analysis using advanced DFT calculations. Our analysis reveals the complex interplay between the crystal structures and mechanical behavior of these phases. The calculated bulk modulus of the phases varies significantly, ranging from 38 to 83 GPa. We have compared the calculated elastic properties with available experimental data and found excellent agreement, confirming the accuracy of the computational approach. Moreover, we find that polymorphism has a significant impact on the mechanical strength, with anorthite exhibiting higher strength compared to svyatoslavite. Furthermore, dehydration is found to cause a reduction in unit volume and mechanical strength. The thermodynamic properties of dehydrated scolecite, including entropy and heat capacity, are significantly lower due to the absence of water molecules. These findings highlight the importance of understanding the structural and mechanical characteristics of calcium aluminum silicate phases in stone wool materials. Additionally, our findings have broader implications in various industries requiring effective insulation solutions such as to develop new materials or to enhance the energy efficiency of existing insulating products. © 2023 The Author(s)publishedVersio

Heat Transfer Characteristics of a Pipeline for CO2 Transport with Water as Surrounding Substance

AbstractThe heat transfer characteristics of pipelines for transport of CO2 is crucial for the events following a depressurization or a crack formation, involving rapid cooling. In this work, we present and analyze recent experiments from an experimental facility tailored to investigate these phenomena. With stagnant water as the surrounding substance, we quantify the contribution to the heat transfer from the surroundings, the insulation and the CO2 boiling inside the pipeline, for a large set of operating conditions. We discuss whether empirical expressions in the literature can describe the outer heat transfer coefficient and analyze the experimental results in detail using computational fluid dynamical simulations. The work gives insight into and quantifies the heat transfer characteristics of a CO2-pipeline. In particular, the outer heat transfer coefficient was between 80 and 210W/m2K, the thermal conductivity of the insulation was well described by a linear temperature relation and the mean value of the overall heat transfer coefficient was 44.7W/m2K. The work lays the foundation for future work on this subject, which will involve other surrounding substances such as clay and gravel as well as the forming of ice